Λ-Doublet Propensities for Reactions on Competing A′ and A″ Potential Energy Surfaces: O(3P) + N2 and O(3P) + HCl
| Autor: | Alexandre Zanchet, M. Menéndez, F. J. Aoiz, Pablo G. Jambrina, Ernesto Garcia |
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| Rok vydání: | 2018 |
| Předmět: |
Work (thermodynamics)
education.field_of_study 010304 chemical physics Scattering Chemistry Population 010402 general chemistry 01 natural sciences Potential energy 0104 chemical sciences Reagent 0103 physical sciences Physical chemistry Reactivity (chemistry) Physical and Theoretical Chemistry education |
| Zdroj: | The Journal of Physical Chemistry A. 122:2739-2750 |
| ISSN: | 1520-5215 1089-5639 |
| DOI: | 10.1021/acs.jpca.7b11826 |
| Popis: | This work presents scattering calculations for the O(3P) + N2(1Σ) → NO(2Π) + N(4S) and for the O(3P) + HCl(1Σ) → OH(2Π) + Cl(2P) reactions with a focus on the prediction of the Λ-doublet populations in which NO and OH are produced. Both reactions can take place on two competing potential energy surfaces of symmetries 3A′ and 3A″ that correlate reagents with products but with very distinct topographies. As a result, they exhibit very different dynamical behaviors and total reactivity. Using a method that relates the reaction yield on the two competing surfaces to the Λ-doublet populations through the explicit consideration of the stereodynamics of the reaction, we predict that the population of NO and OH on the two Λ-doublet sates is surprisingly similar for both systems. These results contradict the model that assumes that collisions on the 3A′ and 3A″ would give rise to products in the Π(A′) and Π(A″) states, respectively. |
| Databáze: | OpenAIRE |
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